dicesium;5-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(oxan-4-yloxy)benzonitrile;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)

C115H109BBr3Cl2Cs2IN8O15P2PdS2 — CID 159496738

About dicesium;5-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(oxan-4-yloxy)benzonitrile;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)

dicesium;5-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(oxan-4-yloxy)benzonitrile;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane) (PubChem CID 159496738) has the molecular formula C115H109BBr3Cl2Cs2IN8O15P2PdS2 and a molecular weight of 2789.82 g/mol. Its IUPAC name is dicesium;5-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(oxan-4-yloxy)benzonitrile;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane).

Molecular Properties

• Compound Name: dicesium;5-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(oxan-4-yloxy)benzonitrile;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)
• PubChem CID: 159496738
• Molecular Formula: C115H109BBr3Cl2Cs2IN8O15P2PdS2
• Molecular Weight: 2789.82 g/mol
• Exact Mass: 2784.01
• IUPAC Name: dicesium;5-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(oxan-4-yloxy)benzonitrile;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)
• SMILES: C.C.CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.Cl[Pd]Cl.N#Cc1cc(-c2c[nH]c3ncc(Br)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ccc(Br)cc23)ccc1OC1CCOCC1.O=CO[O-].O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21.[Cs+].[Cs+].[H-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H21BrN2O4S.C19H16BrN3O2.C18H24BNO4.2C18H15P.C13H8BrIN2O2S.CH2O3.2CH4.2ClH.2Cs.Pd.H/c27-20-7-8-25-23(15-20)24(17-29(25)34(30,31)22-4-2-1-3-5-22)18-6-9-26(19(14-18)16-28)33-21-10-12-32-13-11-21;20-14-8-16-17(11-23-19(16)22-10-14)12-1-2-18(13(7-12)9-21)25-15-3-5-24-6-4-15;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;2-1-4-3;;;;;;;;/h1-9,14-15,17,21H,10-13H2;1-2,7-8,10-11,15H,3-6H2,(H,22,23);5-6,11,15H,7-10H2,1-4H3;2*1-15H;1-8H;1,3H;2*1H4;2*1H;;;;/q;;;;;;;;;;;2*+1;+2;-1/p-3
• InChIKey: ZSBYMAXTPMFXNT-UHFFFAOYSA-K
• XLogP: 18.31
• TPSA: 314.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2789.82
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;5-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(oxan-4-yloxy)benzonitrile;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)?

The IUPAC name of dicesium;5-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(oxan-4-yloxy)benzonitrile;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane) (CID 159496738) is dicesium;5-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(oxan-4-yloxy)benzonitrile;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane).

What is the SMILES notation for dicesium;5-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(oxan-4-yloxy)benzonitrile;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)?

The canonical SMILES for dicesium;5-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(oxan-4-yloxy)benzonitrile;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane) is C.C.CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.Cl[Pd]Cl.N#Cc1cc(-c2c[nH]c3ncc(Br)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ccc(Br)cc23)ccc1OC1CCOCC1.O=CO[O-].O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21.[Cs+].[Cs+].[H-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of dicesium;5-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(oxan-4-yloxy)benzonitrile;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)?

The InChIKey is ZSBYMAXTPMFXNT-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H21BrN2O4S.C19H16BrN3O2.C18H24BNO4.2C18H15P.C13H8BrIN2O2S.CH2O3.2CH4.2ClH.2Cs.Pd.H/c27-20-7-8-25-23(15-20)24(17-29(25)34(30,31)22-4-2-1-3-5-22)18-6-9-26(19(14-18)16-28)33-21-10-12-32-13-11-21;20-14-8-16-17(11-23-19(16)22-10-14)12-1-2-18(13(7-12)9-21)25-15-3-5-24-6-4-15;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;2-1-4-3;;;;;;;;/h1-9,14-15,17,21H,10-13H2;1-2,7-8,10-11,15H,3-6H2,(H,22,23);5-6,11,15H,7-10H2,1-4H3;2*1-15H;1-8H;1,3H;2*1H4;2*1H;;;;/q;;;;;;;;;;;2*+1;+2;-1/p-3.

What are the key properties of dicesium;5-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(oxan-4-yloxy)benzonitrile;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane)?

dicesium;5-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(oxan-4-yloxy)benzonitrile;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane) has a molecular weight of 2789.82 g/mol, XLogP of 18.31, 20 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;5-[1-(benzenesulfonyl)-5-bromoindol-3-yl]-2-(oxan-4-yloxy)benzonitrile;1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(oxan-4-yloxy)benzonitrile;dichloropalladium;hydride;methane;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;oxido formate;bis(triphenylphosphane) is sourced from PubChem (CID 159496738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).